GENERAL INFO

Title: 000066414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -964.016683279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0297 1.8802 -1.7523 3.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8707 -125.5212 -134.2553 -19.5631 -4.7076 -2.4774

JOB |

Energies

Energy Value Units
SCF Done: -964.016661070 Eh
Zero-point correction 0.411214 Eh
Thermal correction to Energy 0.431881 Eh
Thermal correction to Enthalpy 0.432825 Eh
Thermal correction to Gibbs Free Energy 0.363473 Eh
Sum of electronic and zero-point Energies -963.605447 Eh
Sum of electronic and thermal Energies -963.584780 Eh
Sum of electronic and thermal Enthalpies -963.583836 Eh
Sum of electronic and thermal Free Energies -963.653188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0675 -1.8404 -1.7505 3.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2324 -125.3295 -133.9528 -19.6642 4.5267 2.9841

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